Modeling the structural, electronic, optoelectronic, thermodynamic, and core-level spectroscopy of X–SnO3 (X=Ag, Cs, Hf) perovskites
Goodness J. Ogunwale, Hitler Louis, Ismail O. Amodu, Destiny E. Charlie, Immaculata J. Ikot, Praise O. Olagoke, Adedapo S. Adeyinka
Topics & Concepts
CASTEPChemistryDensity functional theoryBand gapDirect and indirect band gapsHybrid functionalElectronic structurePerovskite (structure)EnthalpyPhononDensity of statesElectronic band structureLattice constantCondensed matter physicsComputational chemistryOptoelectronicsThermodynamicsCrystallographyMaterials scienceOpticsDiffractionPhysicsPerovskite Materials and ApplicationsElectronic and Structural Properties of OxidesZnO doping and properties